高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (7): 1147.

• 论文 • 上一篇    下一篇

金属富勒烯的价π轨道成键　杜瓦结构和无π轨道自由基结构(英文)

丘应楠1, 肖继梅1, 肖兴才1, 黄文秀,2, 黎念之1   

  1. 1. Catholic大学化学系, 华盛顿DC 20064, 美国;
    2. 吉林大学理论化学研究所, 长春 130023, 中国;
    3. NL Chemical Technology Inc. 620 Rolling Lane, Arlington, Hights, IL 60004, 美国
  • 收稿日期:1997-01-31 出版日期:1997-07-24 发布日期:1997-07-24
  • 作者简介:Ying-Nan CHIU, to whom correspondence should be addressed, is also the Honorary Professor of Jilin Univercity. NanjingUniversity, Xiamen University, Shandong University and Zhongshan University in China.

Valence π-bonding　 Dewar Structures and Free π-Radical Structures of Metallofullerenes

CHIU Ying-Nana1, XIAO Ji-Mei1, XIAO Xing-Cai1, HUANG Wen-Xiu,2, LI Norman N.1   

  1. 1. Department of Chemistry, The Catholic University of America, Washington DC, 20064, USA;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130023, P. R. China;
    3. NL Chemical Technology Inc, 620 Rolling Lane4, Arlington Heights, IL 60004, USA.
  • Received:1997-01-31 Online:1997-07-24 Published:1997-07-24

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摘要： 对富勒烯的价π轨道成键和无π轨道自由基进行了理论研究,得到内接和外接一种和多种金属富勒烯的各种可能对称性和结构. 除了C60(Ih)、C34(C3v)和C28(Td)外,我们还研究了C33(C3)、C56(Td)和C68(Td). 这样的价键观点将为分子轨道计算以及分子构件配置的相反观点提供新的见解.

关键词: 富勒烯, 金属富勒烯, &pi, 轨道成键结构, 杜瓦结构, 无&pi, 轨道自由基结构

Abstract: Theoretical considerations of the valence π-bonding and free π-radicals of fullereneshave been made.These will yield various possible symmetries and structures of the endohedral aswell as exohedral single and multiple metallofullerenes.Aside from C60 (Ih), C34 (C3v) andC28(Td), we also consider C33 (C3), C56 (Td) and C68 (Td).Such valence views will provide newaspects for the opposite views of molecular orbital calculations as well as for the arrangement ofmolecular works.

Key words: Fullerene, Metallofullerene, Valence π-bonding, Dewar structure, Free π-radical structure

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